[2-(4-methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone

C17H19N5O3 — CID 97442833

IUPAC[2-(4-methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone
SMILESCN1CCN(C(=O)c2nc3c(o2)CN(C(=O)c2cccnc2)C3)CC1
InChIInChI=1S/C17H19N5O3/c1-20-5-7-21(8-6-20)17(24)15-19-13-10-22(11-14(13)25-15)16(23)12-3-2-4-18-9-12/h2-4,9H,5-8,10-11H2,1H3
InChIKeyAFJAIJXVFRYTTP-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.61
Rot. Bonds2

About [2-(4-methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone

[2-(4-methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone (PubChem CID 97442833) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is [2-(4-methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[2-(4-methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone
PubChem CID97442833
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name[2-(4-methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone
SMILESCN1CCN(C(=O)c2nc3c(o2)CN(C(=O)c2cccnc2)C3)CC1
InChIInChI=1S/C17H19N5O3/c1-20-5-7-21(8-6-20)17(24)15-19-13-10-22(11-14(13)25-15)16(23)12-3-2-4-18-9-12/h2-4,9H,5-8,10-11H2,1H3
InChIKeyAFJAIJXVFRYTTP-UHFFFAOYSA-N
XLogP0.61
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone?
The IUPAC name of [2-(4-methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone (CID 97442833) is [2-(4-methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [2-(4-methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [2-(4-methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone is CN1CCN(C(=O)c2nc3c(o2)CN(C(=O)c2cccnc2)C3)CC1.
What is the InChIKey of [2-(4-methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone?
The InChIKey is AFJAIJXVFRYTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-20-5-7-21(8-6-20)17(24)15-19-13-10-22(11-14(13)25-15)16(23)12-3-2-4-18-9-12/h2-4,9H,5-8,10-11H2,1H3.
What are the key properties of [2-(4-methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone?
[2-(4-methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone has a molecular weight of 341.37 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 97442833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).